Information card for entry 4025598

Structure parameters

• Common name: (1S, 2S, 3R)-tert-Butyl 2-formyl-3-methylcyclopropanecarboxylate
• Formula: C10 H16 O3
• Calculated formula: C10 H16 O3
• SMILES: O=C(OC(C)(C)C)[C@@H]1[C@H]([C@H]1C)C=O
• Title of publication: Total Synthesis of (+)-Ambruticin S: Probing the Pharmacophoric Subunit
• Authors of publication: Stephen Hanessian; Thilo Focken; Xueling Mi; Rupal Oza; Bin Chen; Dougal Ritson; Renaud Beaudegnies
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 5601 - 5618
• a: 10.4645 ± 0.0004 Å
• b: 9.8531 ± 0.0003 Å
• c: 11.5532 ± 0.0005 Å
• α: 90°
• β: 115.814 ± 0.002°
• γ: 90°
• Cell volume: 1072.36 ± 0.07 ų
• Cell temperature: 170 K
• Ambient diffraction temperature: 170 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0384
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.0941
• Weighted residual factors for all reflections included in the refinement: 0.0957
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No